ChemSpider 2D Image | 3,3'-Dichlorobenzidine | C12H10Cl2N2

3,3'-Dichlorobenzidine

  • Molecular FormulaC12H10Cl2N2
  • Average mass253.127 Da
  • Monoisotopic mass252.022110 Da
  • ChemSpider ID6803

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[1,1'-Biphenyl]-4,4'-diamine, 3,3'-dichloro- [ACD/Index Name]
3,3`-dichlorobenzidine
3,3'-Dichlor-4,4'-biphenyldiamin [German] [ACD/IUPAC Name]
3,3'-Dichlorbenzidin [German]
3,3'-Dichlorbiphenyl-4,4'-diamin [German]
3,3'-Dichloro-(1,1'-biphenyl)-4,4'-diamine
3,3-Dichloro-(1,1'-biphenyl)-4,4'-diamine
3,3'-Dichloro-4,4'-biphenyldiamine [ACD/IUPAC Name]
3,3'-Dichloro-4,4'-biphényldiamine [French] [ACD/IUPAC Name]
3,3'-Dichloro-4,4'-diamino(1,1-biphenyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2108022 [DBID]
C.I. 23060 [DBID]
CCRIS 220 [DBID]
CI 23060 [DBID]
HSDB 1632 [DBID]
NSC 154073 [DBID]
NSC154073 [DBID]
NSC3524 [DBID]
RCRA waste no. U073 [DBID]
RCRA waste number U073 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Gray to purple, crystalline solid. NIOSH DD0525000
    • Safety:

      Danger Biosynth W-109050
      GHS07; GHS08; GHS09 Biosynth W-109050
      H312; H317; H350; H410 Biosynth W-109050
      IRRITANT Matrix Scientific 063869
      P201; P273; P280; P308+P313; P501 Biosynth W-109050
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH DD0525000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH DD0525000
    • Symptoms:

      Skin sensitization, dermatitis; headache, dizziness; caustic burns; frequent urination, dysuria; hematuria (blood in the urine); gastrointestinal upset; upper respiratory infection; [potential occupat ional carcinogen] NIOSH DD0525000
    • Target Organs:

      Bladder, liver, lung, skin, gastrointestinal tract Cancer Site [in animals: liver & bladder cancer] NIOSH DD0525000
    • Incompatibility:

      None reported NIOSH DD0525000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH DD0525000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1007] See Appendix B NIOSH DD0525000
  • Gas Chromatography
    • Retention Index (Kovats):

      2350 (estimated with error: 89) NIST Spectra mainlib_114972, replib_27794, replib_232568
    • Retention Index (Lee):

      395.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 91941; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2406.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 91941; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2450.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 91941; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      2463 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 91941; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      2416.64 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 35 C; End T: 320 C; End time: 10 min; CAS no: 91941; Active phase: Ultra-1; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Gas chromatography-mass spectrometry coupled with pseudo-Sadtler retention indices, for the identification of components in the essential oil of Curcuma longa L., J. Chromatogr. A, 760, 1997, 303-308.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 385.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.6±26.5 °C
Index of Refraction: 1.679
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.56
ACD/KOC (pH 5.5): 1714.12
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.93
ACD/KOC (pH 7.4): 1716.80
Polar Surface Area: 52 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 183.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.21
    Log Kow (Exper. database match) =  3.51
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-006  (Modified Grain method)
    MP  (exp database):  132-133 deg C
    BP  (exp database):  368 deg C
    Subcooled liquid VP: 4.92E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.86
       log Kow used: 3.51 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.1 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.995 mg/L
    Wat Sol (Exper. database match) =  3.10
       Exper. Ref:  BANERJEE,S ET AL. (1980)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-011  atm-m3/mole
   Group Method:   5.11E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (exp database)
  Log Kaw used:  -8.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2053
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9567  (months      )
   Biowin4 (Primary Survey Model) :   2.9351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2947
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0967
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00656 Pa (4.92E-005 mm Hg)
  Log Koa (Koawin est  ): 12.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  0.684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5704 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7489
      Log Koc:  3.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.003 (BCF = 100.6)
       log Kow used: 3.51 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.823E+007  hours   (7.595E+005 days)
    Half-Life from Model Lake : 1.989E+008  hours   (8.286E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000249        6.49         1000       
   Water     9.19            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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